4-硝基氯苯(100-00-5)质谱(MS)
分子式:C6H4ClNO2
分子量: 157.55
InChI:InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChIKey: CZGCEKJOLUNIFY-UHFFFAOYSA-N
Smiles:C1(Cl)=CC=C([N+]([O-])=O)C=C1
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Mass
MS-NW-1367
p-chloronitrobenzene
C6H4ClNO2 (Mass of molecular ion: 157)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
26.0 1.1
27.0 1.2
28.0 3.4
30.0 23.8
36.0 1.1
37.0 6.3
38.0 6.1
39.0 3.5
49.0 3.7
50.0 38.6
51.0 14.9
60.0 1.0
61.0 4.4
62.0 2.8
63.0 5.5
64.0 1.8
73.0 10.0
74.0 22.8
75.0 100.0
76.0 15.5
84.0 2.4
85.0 9.4
86.0 1.3
87.0 3.1
99.0 33.8
100.0 2.0
101.0 11.3
110.0 1.6
111.0 98.3
112.0 7.2
113.0 31.2
114.0 2.2
127.0 41.6
128.0 2.9
129.0 13.5
141.0 3.0
157.0 87.5
158.0 6.1
159.0 28.2
160.0 2.0
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H4 Cl N O2
|
8 mol% in acetone
|
| p-chloronitrobenzene
|
 |
Parameter ppm Hz
D(A) 8.29
D(B) 7.71
J(A,A') 2.8
J(A,B) 8.7
J(A,B') 0.3
J(A',B) 0.3
J(A',B') 8.7
J(B,B') 2.5
DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
|
Hz ppm Int.
2494.72 8.316 92
2491.57 8.305 896
2489.45 8.298 301
2484.79 8.283 318
2482.66 8.276 1000
2479.52 8.265 108
2320.49 7.735 108
2317.35 7.724 1000
2315.21 7.717 317
2310.56 7.702 301
2308.44 7.695 899
2305.28 7.684 92
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| 1H NMR |
89.56 MHz |
| C6 H4 Cl N O2
|
0.047 g : 0.5 ml CDCl3
|
| p-chloronitrobenzene
|
|
Assign. Shift(ppm)
A 8.180
B 7.528
|
Hz ppm Int.
741.94 8.285 26
740.25 8.266 91
737.44 8.235 674
735.25 8.210 239
733.63 8.192 62
730.50 8.157 294
728.25 8.132 906
725.50 8.101 136
723.75 8.082 41
723.19 8.075 38
722.19 8.064 28
680.44 7.598 144
677.69 7.567 1000
675.44 7.542 295
673.13 7.516 64
672.19 7.506 71
670.69 7.489 272
668.50 7.465 742
665.69 7.433 95
664.00 7.415 32
ANION RADICAL, ELECTROLYTIC REDUCTION